SMIRKS
[H][N:5]([C@@:4]([C:3]([C:2]#[N:1])([H:54])[H:55])([C:6](=[O:7])[O:8][H:52])[H:53])[H:50].[H]OP(=O)(O[H])O[P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:65])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:56]):[N:21]:[C:20]([N:19]([H:70])[H:71]):[C:25]:3:[N:26]:[C:27]:2[H:57])([H:58])[C@@:48]([O:49][H:68])([H:69])[C@@:46]1([O:47][H:66])[H:67])([H:63])[H:64])(=[O:35])[O:36][H:59])(=[O:39])[O:40][H:60]>>[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C(=O)[N:5]([C@@:4]([C:3]([C:2]#[N:1])([H:54])[H:55])([C:6](=[O:7])[O:8][H:52])[H:53])[H:50].[H]O[P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:65])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:56]):[N:21]:[C:20]([N:19]([H:70])[H:71]):[C:25]:3:[N:26]:[C:27]:2[H:57])([H:58])[C@@:48]([O:49][H:68])([H:69])[C@@:46]1([O:47][H:66])[H:67])([H:63])[H:64])(=[O:35])[O:36][H:59])(=[O:39])[O:40][H:60]
Derived Operators
EVODEX.1-F416 - Elemental Balance
| P | -1 |
| C | 5 |
| N | 1 |
| H | 6 |
EVODEX.1-M161 - Mass Difference
49.07628
EVODEX.1-E1224 - Reaction Operator E
[#7:1](-[#6:2])(-[H:70])-[H].([#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:49]-[#6@@:48](-[#6@@:33])(-[H:83])-[#6@:50](-[#6@:31])(-[#8:51])-[H:85])>>[#7:1](-[#6:2])(-[#6](-[#6](-[#6](-[#6@](-[#7](-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])=[#8])-[H:70].([#8]-[H].[#8:51]-[#6@:50](-[#6@:31])(-[H:85])-[#6@@:48](-[#6@@:33])(-[#8:49])-[H:83])
EVODEX.1-C791 - Reaction Operator C
[H]-[#7:6].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7:6].[H]-[#8]
EVODEX.1-N1002 - Reaction Operator N
[H]-[#7:6](-[#6@@:5])-[H:54].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7:6](-[#6@@:5])-[H:54].[H]-[#8]
Source Full Reactions
EVODEX.1-R7668
[H][N:5]([C@@:4]([C:3]([C:2]#[N:1])([H:54])[H:55])([C:6](=[O:7])[O:8][H:52])[H:53])[H:50].[N:19]([C:20]1:[N:21]:[C:22]([H:56]):[N:23]:[C:24]2:[C:25]:1:[N:26]:[C:27]([H:57]):[N:28]:2[C@:29]1([H:58])[O:30][C@@:31]([C:32]([O:33][P:34](=[O:35])([O:36][H:59])[O:37][P:38](=[O:39])([O:40][H:60])[O:41][P:42](=[O:43])([O:44][H:61])[O:45][H:62])([H:63])[H:64])([H:65])[C@:46]([O:47][H:66])([H:67])[C@:48]1([O:49][H:68])[H:69])([H:70])[H:71].[N:9]([C@@:10]([C:11]([C:12]([C:13](=[O:14])[O:15][H:72])([H:73])[H:74])([H:75])[H:76])([C:16](=[O:17])[O:18][H:77])[H:78])([H:79])[H:80]>>[N:1]#[C:2][C:3]([C@:4]([N:5]([C:13]([C:12]([C:11]([C@:10]([N:9]([H:79])[H:80])([C:16](=[O:17])[O:18][H:77])[H:78])([H:75])[H:76])([H:73])[H:74])=[O:14])[H:50])([C:6](=[O:7])[O:8][H:52])[H:53])([H:54])[H:55].[O:15]([P:38]([O:37][P:34]([O:33][C:32]([C@@:31]1([H:65])[O:30][C@:29]([N:28]2:[C:24]3:[N:23]:[C:22]([H:56]):[N:21]:[C:20]([N:19]([H:70])[H:71]):[C:25]:3:[N:26]:[C:27]:2[H:57])([H:58])[C@@:48]([O:49][H:68])([H:69])[C@@:46]1([O:47][H:66])[H:67])([H:63])[H:64])(=[O:35])[O:36][H:59])(=[O:39])[O:40][H:60])[H:72].[H][O:41][P:42](=[O:43])([O:44][H:61])[O:45][H:62]